Detailed information for compound 1399760

Basic information

Technical information
  • TDR Targets ID: 1399760
  • Name: 3-(4-chlorophenyl)-2-[[2-(4,7-dimethyl-2-oxoc hromen-5-yl)oxyacetyl]amino]propanoic acid
  • MW: 429.85 | Formula: C22H20ClNO6
  • H donors: 2 H acceptors: 4 LogP: 3.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1cc(C)cc2c1c(C)cc(=O)o2
  • InChi: 1S/C22H20ClNO6/c1-12-7-17(21-13(2)9-20(26)30-18(21)8-12)29-11-19(25)24-16(22(27)28)10-14-3-5-15(23)6-4-14/h3-9,16H,10-11H2,1-2H3,(H,24,25)(H,27,28)
  • InChiKey: IXJYBHDPOWDVBJ-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(4-chlorophenyl)-2-[[2-(4,7-dimethyl-2-oxo-chromen-5-yl)oxyacetyl]amino]propanoic acid
  • 3-(4-chlorophenyl)-2-[[2-[(4,7-dimethyl-2-oxo-5-chromenyl)oxy]-1-oxoethyl]amino]propanoic acid
  • 3-(4-chlorophenyl)-2-[[2-(2-keto-4,7-dimethyl-chromen-5-yl)oxyacetyl]amino]propionic acid
  • 3-(4-chlorophenyl)-2-[2-(4,7-dimethyl-2-oxo-chromen-5-yl)oxyethanoylamino]propanoic acid
  • STOCK1N-49699

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0195 0.3149 0.3059
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.013 0.0159
Loa Loa (eye worm) hypothetical protein 0.0043 0.013 0.0159
Loa Loa (eye worm) hypothetical protein 0.007 0.0651 0.0798
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0123 0.1711 1
Schistosoma mansoni DNA topoisomerase II 0.0123 0.1711 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.013 0.0159
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0107 0.1387 0.5044
Trypanosoma brucei DNA topoisomerase ii 0.0169 0.2622 1
Plasmodium falciparum DNA gyrase subunit B 0.0195 0.3149 0.1734
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0046 0.0175 0.0157
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0188 0.301 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0651 0.0798
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0107 0.1387 0.5044
Loa Loa (eye worm) hypothetical protein 0.0043 0.013 0.0159
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0099 0.1235 0.112
Trypanosoma cruzi DNA topoisomerase II, putative 0.0107 0.1387 0.5044
Trichomonas vaginalis DNA topoisomerase II, putative 0.0123 0.1711 1
Onchocerca volvulus 0.0447 0.8162 1
Brugia malayi hypothetical protein 0.0447 0.8162 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0123 0.1711 0.1969
Chlamydia trachomatis DNA gyrase subunit B 0.0195 0.3149 0.2671
Mycobacterium ulcerans DNA gyrase subunit B 0.0195 0.3149 0.3059
Loa Loa (eye worm) hypothetical protein 0.0447 0.8162 1
Leishmania major mitochondrial DNA topoisomerase II 0.0169 0.2622 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0123 0.1711 1
Giardia lamblia DNA topoisomerase II 0.0116 0.1569 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0123 0.1711 0.2096
Loa Loa (eye worm) hypothetical protein 0.0043 0.013 0.0159
Brugia malayi Probable DNA topoisomerase II 0.0123 0.1711 0.1969
Toxoplasma gondii DNA topoisomerase 2, putative 0.0123 0.1711 0.1602
Loa Loa (eye worm) hypothetical protein 0.0447 0.8162 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0195 0.3149 0.3059
Schistosoma mansoni lozenge 0.0056 0.0381 0.1586
Leishmania major DNA topoisomerase ii 0.0107 0.1387 0.5044
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0123 0.1711 0.1969
Loa Loa (eye worm) hypothetical protein 0.0043 0.013 0.0159
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0169 0.2622 1
Loa Loa (eye worm) runx1 0.0056 0.0381 0.0466
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0169 0.2622 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0123 0.1711 0.1969
Chlamydia trachomatis DNA gyrase subunit B 0.0149 0.2238 0.1697
Loa Loa (eye worm) beta-lactamase 0.0043 0.013 0.0159
Entamoeba histolytica DNA topoisomerase II, putative 0.0123 0.1711 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0123 0.1711 0.1602
Trypanosoma cruzi DNA topoisomerase II, putative 0.0107 0.1387 0.5044
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0123 0.1711 0.1969
Loa Loa (eye worm) hypothetical protein 0.0043 0.013 0.0159
Echinococcus multilocularis Protein lozenge 0.0056 0.0381 0.1586
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4793 0.4725
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0123 0.1711 0.1969

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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